ergo
integrals Directory Reference

Files

file  basis_func_extent.cc
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
file  basis_func_extent.h [code]
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
file  basis_func_extent_1el.cc
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
file  basis_func_extent_1el.h [code]
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
file  basis_func_pair_list.cc
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
file  basis_func_pair_list.h [code]
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
file  basis_func_pair_list_1el.cc
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
file  basis_func_pair_list_1el.h [code]
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
file  box_system.cc
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
file  box_system.h [code]
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
file  boysfunction.cc
 Code for Boys function evaluation.
 
file  boysfunction.h [code]
 Code for Boys function evaluation.
 
file  exponent_list.cc
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
file  exponent_list.h [code]
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
file  hermite_conversion_explicit.cc
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
file  hermite_conversion_explicit.h [code]
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
file  hermite_conversion_prep.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
file  hermite_conversion_prep.h [code]
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
file  hermite_conversion_symb.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
file  hermite_conversion_symb.h [code]
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
file  integral_info.cc
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
file  integral_info.h [code]
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
file  integrals_1el.cc
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
file  integrals_1el.h [code]
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
file  integrals_1el_kinetic.cc
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
file  integrals_1el_kinetic.h [code]
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
file  integrals_1el_potential.cc
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential.h [code]
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential_prep.cc
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_potential_prep.h [code]
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
file  integrals_1el_single.cc
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
file  integrals_1el_single.h [code]
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
file  integrals_2el.h [code]
 Parameters related to integral evaluation.
 
file  integrals_2el_boxed.cc
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
file  integrals_2el_boxed.h [code]
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
file  integrals_2el_explicit.cc
 Code for explicit computation of 4-index 2-electron integrals.
 
file  integrals_2el_explicit.h [code]
 Code for explicit computation of 4-index 2-electron integrals.
 
file  integrals_2el_J.cc
 Code for computing the Coulomb matrix J.
 
file  integrals_2el_J.h [code]
 Code for computing the Coulomb matrix J.
 
file  integrals_2el_J_kernel.cc
 Code for computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_kernel.h [code]
 Code for computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_kernel.cc
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_kernel.h [code]
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
file  integrals_2el_J_mm_utils.cc
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
file  integrals_2el_J_mm_utils.h [code]
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
file  integrals_2el_K.cc
 Code for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K.h [code]
 Code for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_kernel.cc
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_kernel.h [code]
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep.cc
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep.h [code]
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep_groups.cc
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_K_prep_groups.h [code]
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
file  integrals_2el_layer.cc
 Functions for computing dense Coulomb and HF exchange matrices.
 
file  integrals_2el_layer.h [code]
 Functions for computing dense Coulomb and HF exchange matrices.
 
file  integrals_2el_repeating.cc
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
file  integrals_2el_repeating.h [code]
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
file  integrals_2el_single.cc
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
file  integrals_2el_single.h [code]
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
file  integrals_2el_util_funcs.cc
 Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matrices).
 
file  integrals_2el_util_funcs.h [code]
 Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matrices).
 
file  integrals_2el_utils.cc
 Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matrices).
 
file  integrals_2el_utils.h [code]
 Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matrices).
 
file  integrals_general.cc
 General functionality related to computation of integrals involving Gaussian basis functions.
 
file  integrals_general.h [code]
 General functionality related to computation of integrals involving Gaussian basis functions.
 
file  integrals_hermite.cc
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
file  integrals_hermite.h [code]
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
file  matrix_norm.cc
 Code for computing Euclidean norm of a dense matrix.
 
file  matrix_norm.h [code]
 Code for computing Euclidean norm of a dense matrix.
 
file  mm_limit_table.cc
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
file  mm_limit_table.h [code]
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
file  monomial_info.cc
 Code used to organize monomials; contributions like x, y, z, xy, xz etc. that can be used to describe e.g. basis functions and basis function products.
 
file  monomial_info.h [code]
 Code used to organize monomials; contributions like x, y, z, xy, xz etc. that can be used to describe e.g. basis functions and basis function products.
 
file  multipole.cc
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
file  multipole.h [code]
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
file  multipole_prep.cc
 This file contains preparatory stuff for computing multipole moments and related things.
 
file  multipole_prep.h [code]
 This file contains preparatory stuff for computing multipole moments and related things.
 
file  operator_matrix.cc
 Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
 
file  operator_matrix.h [code]
 Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
 
file  organize_distrs.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
file  organize_distrs.h [code]
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
file  organize_distrs_mm.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
file  organize_distrs_mm.h [code]
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
file  serialization_tools.h [code]
 Tools to simplify serialization of e.g. std::vector objects, useful when writing serialization functions needed for Chunks and Tasks usage.
 
file  simple_sparse_mat.cc
 Simple sparse matrix implementation.
 
file  simple_sparse_mat.h [code]
 Simple sparse matrix implementation.